1-methyl-N-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 154773
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: Cc1ccccc1/N=N/c1ccc(c(c1)C)NC(=O)c1ccnn1C
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1ccnn1C)/N=N/c1ccccc1C
• InChI: InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)
• InChIKey: LKTNEXPODAWWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}pyrazole-3-carboxamide
• 别名: 1-Methyl-N-[2-methyl-4-[2-(2-methylphenyl)diazenyl]phen yl-1H-pyrazole-5-carboxamide; 2-Methyl-2H-pyrazole-3-carboxylic acid (2-methyl-4-o-tolylazo-phenyl)-amide; CH-223191

登记号

• CAS号: 301326-22-7
• MDL号: MFCD00377884
• PubChem SID: 162248911
• PubChem CID: 3091786

理论计算性质

• Acid pKa: 11.522657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8457136
• LogD (pH = 7.4): 4.845697
• Log P: 4.8457284
• 摩尔折射率: 114.7738 cm^3
• 极化性: 36.277466 Å^3
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: orange powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H19N5O

详细说明

Sigma Aldrich - C8124

Biochem/physiol Actions
CH-223191 is a potent and specific aryl hydrocarbon receptor (AhR) antagonist. It inhibited TCDD-mediated nuclear translocation and DNA binding of AhR, and inhibited TCDD-induced luciferase activity with an IC50 of 30nM. Unlike some other AhR antagonists which display agonist activity at high concentrations, CH-223191 did not stimulate AhR-dependent transcription even at 100 micromolar. It is also specific for AhR, displaying no affinity for the estrogen receptor, as some other antagonists do.